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CHEMDIV-ZINC03007134

 MMsINC code: MMs00901065
Type: Ionized
Formula: C25H34N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC
C(CC2)C)cc1
InChI:   InChI=1/C25H33N3O5S2/c1-16(2)27-12-11-20-21(15-27)34-24(22(20)25(30)33-4)26-23(29)18-5-7-19(8-6-18)35(31,32)28-13-9-17(3)10-14-28/h5-8,16-17H,9-15H2,1-4H3,(H,26,29)/p+1

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Potential Energy
Epot(MMFF94)=55.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.695 g/mol  logS: -5.72281  SlogP: 2.82337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532392  Sterimol/B1: 2.56782  Sterimol/B2: 2.62844  Sterimol/B3: 6.79856
  Sterimol/B4: 9.19461  Sterimol/L: 21.9532 
 
 Surface and Volume Properties
  Accessible surface: 817.594  Positive charged surface: 565.969  Negative charged surface: 251.626  Volume: 484.75
  Hydrophobic surface: 623.25  Hydrophilic surface: 194.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00901064
CHEMDIV-ZINC03007134